Compound Detail
CHEMBL367225
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O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL367225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSDJZQSNAUWLEB-VWLOTQADSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
5.41
ALogP
6
HBA
4
HBD
133.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RNA-directed RNA polymerase CHEMBL4296320 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Hepatitis C virus CHEMBL379 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| DNA-directed RNA polymerase subunit beta CHEMBL1852 | IC50 | 4.1 | 4.1 | 79000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RNA-directed RNA polymerase | IC50 | = | 50.0 | nM | 7.3 | Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase acti... | 15013003 |
| Unchecked | IC50 | = | 50.0 | nM | 7.3 | Inhibition of HCV NS5B polymerase | 15615537 |
| Hepatitis C virus | IC50 | = | 220.0 | nM | 6.66 | Inhibition of HCV 1b NS5Bdelta21 polymerase assessed as [3H]UTP incorporated int... | 20185309 |
| DNA-directed RNA polymerase subunit beta | IC50 | = | 79000.0 | nM | 4.1 | Concentration required to inhibit RNA dependent RNA polymerase was determined fr... | 15013003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15013003 | 10.1016/j.bmcl.2003.12.032 | DNA-directed RNA polymerase subunit beta | 2 |
| 15615537 | 10.1021/jm040134d | Hepatitis C virus | 2 |
| 15615537 | 10.1021/jm040134d | No relevant target | 2 |
| 15013003 | 10.1016/j.bmcl.2003.12.032 | RNA-directed RNA polymerase | 1 |
| 15615537 | 10.1021/jm040134d | Unchecked | 1 |
| 20185309 | 10.1016/j.bmcl.2010.02.003 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine